No full text
Unpublished conference/Abstract (Scientific congresses and symposiums)
Establishing a Unique Open-Source Benchmark Dataset for the Comprehensive Evaluation of GC×GC Software
Weggler, Benedikt; Dubois, Lena; Zoccali, Mariosimone et al.
2020HTC 2020
 

Files


Full Text
No document available.

Send to



Details



Keywords :
Data Evaluation; Data Mining; Data Reduction
Abstract :
[en] Two-dimensional gas chromatography is amongst the most powerful separation technologies currently available. Since its advent in 1990, it has become an established method which is readily available. However, one of its most challenging aspects, especially in hyphenation with mass spectrometry, is the high amount of chemical information it provides for each measurement. The GC×GC community agrees that there the highest demand for action [1–3]. In response, the number of software packages allowing for in-depth data analysis of GC×GC data has risen over the last couple of years. These packages provide sophisticated tools and algorithms allowing for more streamlined data evaluation. However, the tools/algorithms and their functionality differ drastically within the available software packages. This study focuses on two main objectives: first, establishing an open-source dataset for benchmarking, and second, streamlined evaluation guidelines for comprehensive comparison for GC×GC software. Thereby, the benchmark data includes, a set of standard compound measurements and a set of chocolate aroma profiles. On this foundation, eight readily available GC×GC software packages were investigated for fundamental and advanced functionality.
Research center :
OBiAChem
Disciplines :
Chemistry
Author, co-author :
Weggler, Benedikt ;  Université de Liège - ULiège > MolSys
Dubois, Lena ;  Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Zoccali, Mariosimone;  ) Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, University of Messina, Polo Annunziata, 98168 Messina, Italy
Focant, Jean-François  ;  Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Other collaborator :
Gawlitta, Nadine;  Joint Mass Spectrometry Centre, Comprehensive Molecular Analytics, Helmholtz Zentrum München, Ingolstädter Landstr. 1, Neuherberg, 85764, Germany > CMA
Gröger, Thomas;  Joint Mass Spectrometry Centre, Comprehensive Molecular Analytics, Helmholtz Zentrum München, Ingolstädter Landstr. 1, Neuherberg, 85764, Germany > CMA
Mondello, Luigi;  Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, University of Messina, Polo Annunziata, 98168 Messina, Italy
Moncur, Jhon;  SpectralWorks Limited ,The Heath Business and Technical Park, Runcorn, Cheshire, WA7 4QX, United Kingdom
Reichenbach, Stephen;  University of Nebraska-Lincoln, Lincoln, NE, USA ; GC Image, LLC, Lincoln, NE, USA
Tranchida, Peter;  ) Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, University of Messina, Polo Annunziata, 98168 Messina, Italy
Zhao, Zhijun;  &X Technologies
Zimmermann, Ralf;  Joint Mass Spectrometry Centre, Comprehensive Molecular Analytics, Helmholtz Zentrum München, Ingolstädter Landstr. 1, Neuherberg, 85764, Germany
Language :
English
Title :
Establishing a Unique Open-Source Benchmark Dataset for the Comprehensive Evaluation of GC×GC Software
Publication date :
30 January 2020
Event name :
HTC 2020
Event date :
from 29.01.2020-31.01.2020
Audience :
International
Name of the research project :
Chimic
Funders :
EOS - The Excellence Of Science Program [BE]
Available on ORBi :
since 27 January 2020

Statistics


Number of views
125 (11 by ULiège)
Number of downloads
0 (0 by ULiège)

Bibliography


Similar publications



Contact ORBi